9OO0

Mycobacterium tuberculosis PurB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 2
Unit cell lengths	75.940, 176.710, 67.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.360 - 2.100
R-factor	0.1816
Rwork	0.179
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.874
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.360	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.072	0.480
Rmeas	0.102	0.680
Rpim	0.072	0.480
Number of reflections	99665	6613
<I/σ(I)>	9.46	1.65
Completeness [%]	93.1	62.92
Redundancy	2	2
CC(1/2)	0.994	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.2 M lithium sulfate, 0.1 M Tris hydrochloride, pH 8.5, 30 to 35 percent PEG 4000